sodium (diethylcarbamothioyl)sulfanide

• ChemBase编号: 107762
• 分子式: C5H10NNaS2
• 平均质量: 171.25937
• 单一同位素质量: 171.01523561
• SMILES: [Na+].CCN(CC)C(=S)[S-]
• Canonical SMILES: CCN(C(=S)[S-])CC.[Na+]
• InChI: InChI=1S/C5H11NS2.Na/c1-3-6(4-2)5(7)8;/h3-4H2,1-2H3,(H,7,8);/q;+1/p-1
• InChIKey: IOEJYZSZYUROLN-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium (diethylcarbamothioyl)sulfanide
• IUPAC传统名: sodium (diethylcarbamothioyl)sulfanide
• 别名: sodium diethylcarbamodithioate; Sodium diethyldithiocarbamate; N,N-DIETHYL(DITHIOCARBAMIC ACID) SODIUM SALT; Diethylcarbamodithioic Acid Sodium Salt Trihydrate; Sodium N,N-diethyldithiocarbamate Trihydrate; Diethyldithiocarbamic Acid Sodium Salt Trihydrate; N,N-Diethyl-carbamodithioic Acid Sodium Salt; Diethyldithio-carbamic Acid Sodium Salt; Dithiocarb; Dithiocarb sodium; Ditiocarb sodium; Imuthiol; Kupral; Soxinol ESL; Thiocarb; Sodium DiethyldithiocarbamateDiscontinued See D444270 (the trihydrate)

登记号

• CAS号: 20624-25-3; 148-18-5
• EC号: 205-710-6
• PubChem SID: 162094872
• PubChem CID: 533728
• CHEMBL: 107217
• Chemspider ID: 8642
• 美国药典/FDA物质标识码: A5304YEB5E
• 维基百科标题: Sodium_diethyldithiocarbamate

理论计算性质

• Acid pKa: 2.001002
• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 0.86625016
• LogD (pH = 7.4): 0.8645011
• Log P: 2.0074608
• 摩尔折射率: 45.7579 cm^3
• 极化性: 17.911148 Å^3
• 极化表面积: 3.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol; soluble in alcohol, acetone ; insoluble in ether, benzene; Soluble in water; Water
• 外观: White Solid; White, slightly brown, or slightly pink crystalline solid
• 熔点: 88-92°C; 95°C
• 密度: 1.1 g/cm^3

安全信息

• 保存条件: Refrigerator
• RTECS编号: EZ6475000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 危险公开号: R:22-43
• 安全公开号: S:24-36/37/39
• 主要危害: Harmful

产品相关信息

• 成盐信息: Na+

详细说明

Toronto Research Chemicals - S624200

An inhibitor of superoxide dismutase, having both antioxidant and oxidant effects.

Toronto Research Chemicals - D444270

A possible nuclear factor kappa B inhibitor. Inhibits induction of macrophage nitric oxide synthase.

参考文献

• Kumar, L., et al.: Eur. J. Med. Chem., 45, 817 (2010)
• Fourches, D., et al.: Chem. Res. Toxicol., 23, 171 (2010)
• Baker, K., et al.: J. Pharmacol. Exp. Ther., 284, 215 (1998)
• Blondeau, N., et al.: J. Neurosci., 21, 4668 (1998)
• Rehni, A., et al.: Pharmacol. Rep., 59, 192 (1998)